10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid

C28H26F3N3O4 — CID 24949234

IUPAC10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1CCCN1CCOCC1
InChIInChI=1S/C26H25N3O2.C2HF3O2/c30-26-19-7-2-1-6-18(19)16-24-25-22(17-29(24)26)20(21-8-3-4-10-23(21)27-25)9-5-11-28-12-14-31-15-13-28;3-2(4,5)1(6)7/h1-4,6-8,10,16H,5,9,11-15,17H2;(H,6,7)
InChIKeyTVCOTXXJVCHMBG-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.48
Rot. Bonds4

About 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid

10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid (PubChem CID 24949234) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
PubChem CID24949234
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1CCCN1CCOCC1
InChIInChI=1S/C26H25N3O2.C2HF3O2/c30-26-19-7-2-1-6-18(19)16-24-25-22(17-29(24)26)20(21-8-3-4-10-23(21)27-25)9-5-11-28-12-14-31-15-13-28;3-2(4,5)1(6)7/h1-4,6-8,10,16H,5,9,11-15,17H2;(H,6,7)
InChIKeyTVCOTXXJVCHMBG-UHFFFAOYSA-N
XLogP4.48
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid (CID 24949234) is 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1CCCN1CCOCC1.
What is the InChIKey of 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
The InChIKey is TVCOTXXJVCHMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2.C2HF3O2/c30-26-19-7-2-1-6-18(19)16-24-25-22(17-29(24)26)20(21-8-3-4-10-23(21)27-25)9-5-11-28-12-14-31-15-13-28;3-2(4,5)1(6)7/h1-4,6-8,10,16H,5,9,11-15,17H2;(H,6,7).
What are the key properties of 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid?
10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid has a molecular weight of 525.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-morpholin-4-ylpropyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24949234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).